5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide

C21H26N8O3S — CID 162360240

About 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide

5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide (PubChem CID 162360240) has the molecular formula C21H26N8O3S and a molecular weight of 470.56 g/mol. Its IUPAC name is 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide
• PubChem CID: 162360240
• Molecular Formula: C21H26N8O3S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.18
• IUPAC Name: 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide
• SMILES: CCN1N=C(OC)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)nc3)nc12
• InChI: InChI=1S/C21H26N8O3S/c1-3-28-17-11-14-12-24-20(25-15-7-8-16(23-13-15)33(22,30)31)26-18(14)29(17)21(19(27-28)32-2)9-5-4-6-10-21/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,22,30,31)(H,24,25,26)
• InChIKey: WXKQIHTYNBEPGL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 140.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide?

The IUPAC name of 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide (CID 162360240) is 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide.

What is the SMILES notation for 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide?

The canonical SMILES for 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide is CCN1N=C(OC)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)nc3)nc12.

What is the InChIKey of 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide?

The InChIKey is WXKQIHTYNBEPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3S/c1-3-28-17-11-14-12-24-20(25-15-7-8-16(23-13-15)33(22,30)31)26-18(14)29(17)21(19(27-28)32-2)9-5-4-6-10-21/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,22,30,31)(H,24,25,26).

What are the key properties of 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide?

5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide has a molecular weight of 470.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide is sourced from PubChem (CID 162360240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).